Achieving DFT convergence
Some systems are tricky to converge. Here are some collected tips and tricks you can try and which may help. Take these as a source of inspiration for what you can try. Your mileage may vary.
Even if modelling an insulator, add a temperature to your
Model. Values up to1e-2atomic units may be sometimes needed. Note, that this can change the physics of your system, so if in doubt perform a second SCF with a lower temperature afterwards, starting from the final density of the first.Increase the history size of the Anderson acceleration by passing a custom
solvertoself_consistent_field, e.g.solver = scf_anderson_solver(; m=15)(::DFTK.var"#anderson#984"{DFTK.var"#anderson#983#985"{Int64, Base.Pairs{Symbol, Int64, Nothing, @NamedTuple{m::Int64}}}}) (generic function with 1 method)All keyword arguments are passed through to
DFTK.AndersonAcceleration.Try increasing convergence for for the bands in each SCF step by increasing the
ratio_ρdiffparameter of theAdaptiveDiagtolalgorithm. For example:diagtolalg = AdaptiveDiagtol(; ratio_ρdiff=0.05)AdaptiveDiagtol(0.05, nothing, 0.005, 0.03)Increase the number of bands, which are fully converged in each SCF step by tweaking the
AdaptiveBandsalgorithm. For example:nbandsalg = AdaptiveBands(model; temperature_factor_converge=1.1)AdaptiveBands(4, 7, 1.0e-6, 0.01)Try the adaptive damping algorithm by using
DFTK.scf_potential_mixing_adaptiveinstead ofself_consistent_field:DFTK.scf_potential_mixing_adaptive(basis; tol=1e-10)(ham = Hamiltonian(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), HamiltonianBlock[DFTK.DftHamiltonianBlock(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749), DFTK.RealFourierOperator[DFTK.FourierMultiplication{Float64, Vector{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749), [0.0, 0.5624107360872233, 2.249642944348893, 5.061696624785009, 8.998571777395572, 14.06026840218058, 14.06026840218058, 8.998571777395572, 5.061696624785009, 2.249642944348893 … 0.7498809814496308, 2.062172698986485, 4.499285888697785, 8.061220550583531, 12.747976684643724, 11.060744476382055, 6.748928833046679, 3.561934661885747, 1.499761962899262, 0.5624107360872233]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749), ComplexF64[0.11162114718647566 + 0.0im 0.17292273765511482 + 0.0im … 0.0 + 0.0im 0.0 + 0.0im; 0.10094779392345996 + 0.0im 0.1459089442398946 + 0.0im … -0.05030254922547522 - 0.0im 0.0503025492254752 + 0.0im; … ; 0.08537828309138949 + 0.0im 0.1086340264896086 + 0.0im … -0.0 + 0.08075097926136235im 0.0 + 0.0im; 0.10094779392345996 + 0.0im 0.1459089442398946 + 0.0im … 0.05030254922547522 + 0.0im 0.0503025492254752 + 0.0im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749)), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749)), DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749), [-12.247569668723429 -11.100308396742658 … -8.289845772412779 -11.10030839674272; -11.100308396742658 -9.13005782594814 … -9.13005779589685 -11.100308356759683; … ; -8.289845772412779 -9.13005779589685 … -4.149589921643508 -6.287956198199571; -11.100308396742719 -11.100308356759685 … -6.287956198199572 -9.11184822357775;;; -11.100308396742662 -9.130057825948139 … -9.130057795896851 -11.100308356759685; -9.13005782594814 -6.903159481982475 … -9.130057827297824 -10.053883826552493; … ; -9.13005779589685 -9.130057827297824 … -5.29435366921466 -7.547399206521954; -11.100308356759683 -10.053883826552493 … -7.547399206521955 -10.053883826552598;;; -8.289845772413077 -6.307621931517053 … -8.289845781012032 -9.11184819352642; -6.307621931517055 -4.51665566581605 … -7.547399237611785 -7.5473992065221855; … ; -8.28984578101203 -7.547399237611784 … -5.768969083581513 -7.547399237611856; -9.11184819352642 -7.5473992065221855 … -7.547399237611858 -9.111848224927657;;; … ;;; -5.301031718250079 -6.307621955789261 … -2.5497035732762146 -3.8495821793880616; -6.307621955789261 -6.903159495209303 … -3.3290606985465097 -4.878419358630931; … ; -2.549703573276214 -3.32906069854651 … -1.2567984709026156 -1.814194746041224; -3.8495821793880616 -4.878419358630933 … -1.814194746041224 -2.7147673353228194;;; -8.28984577241278 -9.130057795896848 … -4.14958992164351 -6.28795619819957; -9.13005779589685 -9.13005782729782 … -5.294353669214659 -7.547399206521952; … ; -4.14958992164351 -5.29435366921466 … -1.909449239915469 -2.894612367852461; -6.287956198199571 -7.547399206521952 … -2.894612367852461 -4.4855427593722546;;; -11.10030839674272 -11.100308356759683 … -6.287956198199572 -9.111848223577748; -11.100308356759681 -10.053883826552493 … -7.547399206521955 -10.053883826552598; … ; -6.28795619819957 -7.547399206521955 … -2.894612367852461 -4.485542759372253; -9.11184822357775 -10.053883826552598 … -4.485542759372254 -6.871104500135512])], DFTK.FourierMultiplication{Float64, Vector{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749), [0.0, 0.5624107360872233, 2.249642944348893, 5.061696624785009, 8.998571777395572, 14.06026840218058, 14.06026840218058, 8.998571777395572, 5.061696624785009, 2.249642944348893 … 0.7498809814496308, 2.062172698986485, 4.499285888697785, 8.061220550583531, 12.747976684643724, 11.060744476382055, 6.748928833046679, 3.561934661885747, 1.499761962899262, 0.5624107360872233]), DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749), [-12.247569668723429 -11.100308396742658 … -8.289845772412779 -11.10030839674272; -11.100308396742658 -9.13005782594814 … -9.13005779589685 -11.100308356759683; … ; -8.289845772412779 -9.13005779589685 … -4.149589921643508 -6.287956198199571; -11.100308396742719 -11.100308356759685 … -6.287956198199572 -9.11184822357775;;; -11.100308396742662 -9.130057825948139 … -9.130057795896851 -11.100308356759685; -9.13005782594814 -6.903159481982475 … -9.130057827297824 -10.053883826552493; … ; -9.13005779589685 -9.130057827297824 … -5.29435366921466 -7.547399206521954; -11.100308356759683 -10.053883826552493 … -7.547399206521955 -10.053883826552598;;; -8.289845772413077 -6.307621931517053 … -8.289845781012032 -9.11184819352642; -6.307621931517055 -4.51665566581605 … -7.547399237611785 -7.5473992065221855; … ; -8.28984578101203 -7.547399237611784 … -5.768969083581513 -7.547399237611856; -9.11184819352642 -7.5473992065221855 … -7.547399237611858 -9.111848224927657;;; … ;;; -5.301031718250079 -6.307621955789261 … -2.5497035732762146 -3.8495821793880616; -6.307621955789261 -6.903159495209303 … -3.3290606985465097 -4.878419358630931; … ; -2.549703573276214 -3.32906069854651 … -1.2567984709026156 -1.814194746041224; -3.8495821793880616 -4.878419358630933 … -1.814194746041224 -2.7147673353228194;;; -8.28984577241278 -9.130057795896848 … -4.14958992164351 -6.28795619819957; -9.13005779589685 -9.13005782729782 … -5.294353669214659 -7.547399206521952; … ; -4.14958992164351 -5.29435366921466 … -1.909449239915469 -2.894612367852461; -6.287956198199571 -7.547399206521952 … -2.894612367852461 -4.4855427593722546;;; -11.10030839674272 -11.100308356759683 … -6.287956198199572 -9.111848223577748; -11.100308356759681 -10.053883826552493 … -7.547399206521955 -10.053883826552598; … ; -6.28795619819957 -7.547399206521955 … -2.894612367852461 -4.485542759372253; -9.11184822357775 -10.053883826552598 … -4.485542759372254 -6.871104500135512]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749), ComplexF64[0.11162114718647566 + 0.0im 0.17292273765511482 + 0.0im … 0.0 + 0.0im 0.0 + 0.0im; 0.10094779392345996 + 0.0im 0.1459089442398946 + 0.0im … -0.05030254922547522 - 0.0im 0.0503025492254752 + 0.0im; … ; 0.08537828309138949 + 0.0im 0.1086340264896086 + 0.0im … -0.0 + 0.08075097926136235im 0.0 + 0.0im; 0.10094779392345996 + 0.0im 0.1459089442398946 + 0.0im … 0.05030254922547522 + 0.0im 0.0503025492254752 + 0.0im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), nothing, @NamedTuple{ψ_reals::Array{ComplexF64, 3}}[(ψ_reals = [-0.038389566912824906 - 0.009358106341685966im -0.013426931558126584 + 0.07755059264820785im … -0.05066036250444927 + 0.08728597949464013im 0.02938115352673276 + 0.028566998095321365im; -0.07199963339743728 + 0.04927210536238083im 0.038820299765845265 + 0.08357298481672065im … 0.03786795029354089 + 0.07238242276945733im -0.013967064238696623 - 0.02576805823007091im; … ; 0.019202226421904122 + 0.030420858834364947im 0.016108488366043807 + 0.01763927252193162im … -0.013407802209161494 - 0.0011026771528806307im -0.013223081832840556 + 0.031226538402345398im; 0.01283318367332858 - 0.0010181766071046812im -0.025439695077475927 + 0.026156087374581652im … -0.05384576068567726 + 0.021430835578877976im -0.007858153409322728 + 0.049167506009445125im;;; -0.021627306387583367 - 0.024233267385195878im -0.01124008119442431 - 0.03927771623169882im … 0.03500266809624929 + 0.035496416942280846im -0.0233494808499606 - 0.03356152221627144im; 0.007543937001496401 + 0.10512008780967581im -0.01656039853577025 - 0.008139671325119825im … -0.0025049795562413213 - 0.01937905345400249im -0.10154467211308821 + 0.053363255670737866im; … ; 0.011224549369114264 + 0.010128570163624728im 0.024413619774677355 + 0.0030112165781673444im … -0.009102245365309725 - 0.06920226920251833im -0.03397689171879116 - 0.025130979704217446im; 0.007055482635065453 - 0.024084408365143098im 0.0233954180669321 - 0.03008273366275323im … -0.04525058320763896 + 0.008411226127887151im 0.013085962360144539 - 0.0003818207196914225im;;; -0.06116668318196755 - 0.04239984725247313im -0.06511280261510156 - 0.020373615309523994im … 0.03901644117613564 - 0.05325389257271278im -0.04627405972509672 - 0.07437245763380235im; 0.04548322639976016 + 0.02160973302405298im -0.0014394973505869135 - 0.0224966241919026im … -0.05759818903673272 - 0.019120060574755862im -0.028966031007646283 + 0.09300566418600069im; … ; 0.0665404339062636 - 0.04046602484355486im 0.019438438727293533 - 0.05924910481008398im … -0.04534162863806552 - 0.03753668372646374im 0.01704215944553324 + 0.007421331809720988im; 0.008072542680495579 - 0.12334271021304494im -0.04782943200138351 - 0.07156869067870786im … 0.013459275175428536 + 0.01532457807058226im 0.06790689827150122 - 0.06993551040679306im;;; … ;;; -0.05909674277566742 + 0.06439713925293089im 0.04813542072238047 + 0.09495193422615672im … -0.009789834520447436 + 0.02706740160762432im -0.04427742205564315 - 0.006966726502242794im; 0.0333672510267146 + 0.07739561747434999im 0.07622783270074372 - 0.007347789510295952im … -0.05924392146064443 + 0.03206308924067047im -0.05230915030380817 + 0.05967202152444078im; … ; 0.11418872937715147 + 0.03420364238127009im 0.001324255264271372 - 0.005448548789592472im … -0.06423315271622726 + 0.19801651716065355im 0.0913146822743097 + 0.19588334567402343im; 0.00627926003664012 - 0.029043104989386552im -0.03450279537062011 + 0.06391047009293957im … 0.04000332666048278 + 0.1568123538772097im 0.10099819127797802 + 0.041295727525285875im;;; 0.05546357458934484 + 0.15179103772709268im 0.12627979140842618 + 0.019969536663124017im … -0.08139263305662575 + 0.04696316091952671im -0.0835713273212105 + 0.11799703208955187im; 0.06190520138757476 - 0.004621826408166002im 0.002413471373014078 - 0.06513320941953486im … -0.06665902675389847 + 0.05723408626077987im -0.010315815888509853 + 0.07813125124025867im; … ; -0.018203849976687815 + 0.02267244559714534im -0.025271778839054918 + 0.0965762455754693im … 0.04201944873562415 + 0.14731000384451387im 0.07352769561543696 + 0.04613751027532874im; -0.05476130351799857 + 0.1433391743151758im 0.07367665086579686 + 0.1434875355148593im … -0.01633996194361813 + 0.0457321300580903im -0.055877128451740976 + 0.027124993625798222im;;; 0.09315952423898517 + 0.021498627804775683im -0.008820779604708442 - 0.022077137364543174im … -0.07232291822088009 + 0.028067617469951452im -0.006196874496834535 + 0.10311279982591622im; -0.056801355478274904 - 0.029001345294302025im -0.07170457252106187 + 0.044501256182229235im … -0.0745137218121632 + 0.060600307231117305im -0.012770273005224014 + 0.018918912219879888im; … ; -0.017692099947264183 + 0.13780539551976176im 0.05839081391932235 + 0.10002614966886346im … -0.006886599185086731 + 0.027506694921828403im -0.054889007843237525 + 0.04329768295530094im; 0.07380931661888923 + 0.13801379552342102im 0.10053501447249752 + 0.02846736669874964im … -0.048015339885147945 + 0.0296788379272847im -0.04754129063384003 + 0.13148645879125612im],)]), DFTK.DftHamiltonianBlock(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757), DFTK.RealFourierOperator[DFTK.FourierMultiplication{Float64, Vector{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757), [0.062490081787469245, 0.9998413085995079, 3.062014007585993, 6.249008178746925, 10.5608238220823, 12.248056030343973, 7.561299896283778, 3.9993652343980317, 1.5622520446867312, 0.24996032714987704 … 2.7495635986486464, 5.561617279084762, 9.498492431695325, 14.560189056480331, 14.560189056480338, 9.498492431695325, 5.561617279084762, 2.7495635986486464, 1.0623313903869773, 0.49992065429975385]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757), ComplexF64[0.11038155824020969 + 0.0im 0.16972926797105742 + 0.0im … -0.009426647060181401 - 0.01632743165325398im 0.0094266470601814 + 0.016327431653253975im; 0.09335704685777356 + 0.0im 0.12740009431942179 + 0.0im … -0.05242104486249396 + 0.030265304362562327im 0.052421044862493944 - 0.03026530436256232im; … ; 0.09232028665365559 + 0.0im 0.12492048143428733 + 0.0im … 0.03728123116232767 + 0.0645729865418717im 0.007456246232465533 + 0.012914597308374338im; 0.10208144135055229 + 0.0im 0.14872488279907023 + 0.0im … 0.029470953026436666 - 0.01701506266308801im 0.058941906052873326 - 0.03403012532617601im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757)), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757)), DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757), [-12.247569668723429 -11.100308396742658 … -8.289845772412779 -11.10030839674272; -11.100308396742658 -9.13005782594814 … -9.13005779589685 -11.100308356759683; … ; -8.289845772412779 -9.13005779589685 … -4.149589921643508 -6.287956198199571; -11.100308396742719 -11.100308356759685 … -6.287956198199572 -9.11184822357775;;; -11.100308396742662 -9.130057825948139 … -9.130057795896851 -11.100308356759685; -9.13005782594814 -6.903159481982475 … -9.130057827297824 -10.053883826552493; … ; -9.13005779589685 -9.130057827297824 … -5.29435366921466 -7.547399206521954; -11.100308356759683 -10.053883826552493 … -7.547399206521955 -10.053883826552598;;; -8.289845772413077 -6.307621931517053 … -8.289845781012032 -9.11184819352642; -6.307621931517055 -4.51665566581605 … -7.547399237611785 -7.5473992065221855; … ; -8.28984578101203 -7.547399237611784 … -5.768969083581513 -7.547399237611856; -9.11184819352642 -7.5473992065221855 … -7.547399237611858 -9.111848224927657;;; … ;;; -5.301031718250079 -6.307621955789261 … -2.5497035732762146 -3.8495821793880616; -6.307621955789261 -6.903159495209303 … -3.3290606985465097 -4.878419358630931; … ; -2.549703573276214 -3.32906069854651 … -1.2567984709026156 -1.814194746041224; -3.8495821793880616 -4.878419358630933 … -1.814194746041224 -2.7147673353228194;;; -8.28984577241278 -9.130057795896848 … -4.14958992164351 -6.28795619819957; -9.13005779589685 -9.13005782729782 … -5.294353669214659 -7.547399206521952; … ; -4.14958992164351 -5.29435366921466 … -1.909449239915469 -2.894612367852461; -6.287956198199571 -7.547399206521952 … -2.894612367852461 -4.4855427593722546;;; -11.10030839674272 -11.100308356759683 … -6.287956198199572 -9.111848223577748; -11.100308356759681 -10.053883826552493 … -7.547399206521955 -10.053883826552598; … ; -6.28795619819957 -7.547399206521955 … -2.894612367852461 -4.485542759372253; -9.11184822357775 -10.053883826552598 … -4.485542759372254 -6.871104500135512])], DFTK.FourierMultiplication{Float64, Vector{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757), [0.062490081787469245, 0.9998413085995079, 3.062014007585993, 6.249008178746925, 10.5608238220823, 12.248056030343973, 7.561299896283778, 3.9993652343980317, 1.5622520446867312, 0.24996032714987704 … 2.7495635986486464, 5.561617279084762, 9.498492431695325, 14.560189056480331, 14.560189056480338, 9.498492431695325, 5.561617279084762, 2.7495635986486464, 1.0623313903869773, 0.49992065429975385]), DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757), [-12.247569668723429 -11.100308396742658 … -8.289845772412779 -11.10030839674272; -11.100308396742658 -9.13005782594814 … -9.13005779589685 -11.100308356759683; … ; -8.289845772412779 -9.13005779589685 … -4.149589921643508 -6.287956198199571; -11.100308396742719 -11.100308356759685 … -6.287956198199572 -9.11184822357775;;; -11.100308396742662 -9.130057825948139 … -9.130057795896851 -11.100308356759685; -9.13005782594814 -6.903159481982475 … -9.130057827297824 -10.053883826552493; … ; -9.13005779589685 -9.130057827297824 … -5.29435366921466 -7.547399206521954; -11.100308356759683 -10.053883826552493 … -7.547399206521955 -10.053883826552598;;; -8.289845772413077 -6.307621931517053 … -8.289845781012032 -9.11184819352642; -6.307621931517055 -4.51665566581605 … -7.547399237611785 -7.5473992065221855; … ; -8.28984578101203 -7.547399237611784 … -5.768969083581513 -7.547399237611856; -9.11184819352642 -7.5473992065221855 … -7.547399237611858 -9.111848224927657;;; … ;;; -5.301031718250079 -6.307621955789261 … -2.5497035732762146 -3.8495821793880616; -6.307621955789261 -6.903159495209303 … -3.3290606985465097 -4.878419358630931; … ; -2.549703573276214 -3.32906069854651 … -1.2567984709026156 -1.814194746041224; -3.8495821793880616 -4.878419358630933 … -1.814194746041224 -2.7147673353228194;;; -8.28984577241278 -9.130057795896848 … -4.14958992164351 -6.28795619819957; -9.13005779589685 -9.13005782729782 … -5.294353669214659 -7.547399206521952; … ; -4.14958992164351 -5.29435366921466 … -1.909449239915469 -2.894612367852461; -6.287956198199571 -7.547399206521952 … -2.894612367852461 -4.4855427593722546;;; -11.10030839674272 -11.100308356759683 … -6.287956198199572 -9.111848223577748; -11.100308356759681 -10.053883826552493 … -7.547399206521955 -10.053883826552598; … ; -6.28795619819957 -7.547399206521955 … -2.894612367852461 -4.485542759372253; -9.11184822357775 -10.053883826552598 … -4.485542759372254 -6.871104500135512]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757), ComplexF64[0.11038155824020969 + 0.0im 0.16972926797105742 + 0.0im … -0.009426647060181401 - 0.01632743165325398im 0.0094266470601814 + 0.016327431653253975im; 0.09335704685777356 + 0.0im 0.12740009431942179 + 0.0im … -0.05242104486249396 + 0.030265304362562327im 0.052421044862493944 - 0.03026530436256232im; … ; 0.09232028665365559 + 0.0im 0.12492048143428733 + 0.0im … 0.03728123116232767 + 0.0645729865418717im 0.007456246232465533 + 0.012914597308374338im; 0.10208144135055229 + 0.0im 0.14872488279907023 + 0.0im … 0.029470953026436666 - 0.01701506266308801im 0.058941906052873326 - 0.03403012532617601im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), nothing, @NamedTuple{ψ_reals::Array{ComplexF64, 3}}[(ψ_reals = [-0.038389566912824906 - 0.009358106341685966im -0.013426931558126584 + 0.07755059264820785im … -0.05066036250444927 + 0.08728597949464013im 0.02938115352673276 + 0.028566998095321365im; -0.07199963339743728 + 0.04927210536238083im 0.038820299765845265 + 0.08357298481672065im … 0.03786795029354089 + 0.07238242276945733im -0.013967064238696623 - 0.02576805823007091im; … ; 0.019202226421904122 + 0.030420858834364947im 0.016108488366043807 + 0.01763927252193162im … -0.013407802209161494 - 0.0011026771528806307im -0.013223081832840556 + 0.031226538402345398im; 0.01283318367332858 - 0.0010181766071046812im -0.025439695077475927 + 0.026156087374581652im … -0.05384576068567726 + 0.021430835578877976im -0.007858153409322728 + 0.049167506009445125im;;; -0.021627306387583367 - 0.024233267385195878im -0.01124008119442431 - 0.03927771623169882im … 0.03500266809624929 + 0.035496416942280846im -0.0233494808499606 - 0.03356152221627144im; 0.007543937001496401 + 0.10512008780967581im -0.01656039853577025 - 0.008139671325119825im … -0.0025049795562413213 - 0.01937905345400249im -0.10154467211308821 + 0.053363255670737866im; … ; 0.011224549369114264 + 0.010128570163624728im 0.024413619774677355 + 0.0030112165781673444im … -0.009102245365309725 - 0.06920226920251833im -0.03397689171879116 - 0.025130979704217446im; 0.007055482635065453 - 0.024084408365143098im 0.0233954180669321 - 0.03008273366275323im … -0.04525058320763896 + 0.008411226127887151im 0.013085962360144539 - 0.0003818207196914225im;;; -0.06116668318196755 - 0.04239984725247313im -0.06511280261510156 - 0.020373615309523994im … 0.03901644117613564 - 0.05325389257271278im -0.04627405972509672 - 0.07437245763380235im; 0.04548322639976016 + 0.02160973302405298im -0.0014394973505869135 - 0.0224966241919026im … -0.05759818903673272 - 0.019120060574755862im -0.028966031007646283 + 0.09300566418600069im; … ; 0.0665404339062636 - 0.04046602484355486im 0.019438438727293533 - 0.05924910481008398im … -0.04534162863806552 - 0.03753668372646374im 0.01704215944553324 + 0.007421331809720988im; 0.008072542680495579 - 0.12334271021304494im -0.04782943200138351 - 0.07156869067870786im … 0.013459275175428536 + 0.01532457807058226im 0.06790689827150122 - 0.06993551040679306im;;; … ;;; -0.05909674277566742 + 0.06439713925293089im 0.04813542072238047 + 0.09495193422615672im … -0.009789834520447436 + 0.02706740160762432im -0.04427742205564315 - 0.006966726502242794im; 0.0333672510267146 + 0.07739561747434999im 0.07622783270074372 - 0.007347789510295952im … -0.05924392146064443 + 0.03206308924067047im -0.05230915030380817 + 0.05967202152444078im; … ; 0.11418872937715147 + 0.03420364238127009im 0.001324255264271372 - 0.005448548789592472im … -0.06423315271622726 + 0.19801651716065355im 0.0913146822743097 + 0.19588334567402343im; 0.00627926003664012 - 0.029043104989386552im -0.03450279537062011 + 0.06391047009293957im … 0.04000332666048278 + 0.1568123538772097im 0.10099819127797802 + 0.041295727525285875im;;; 0.05546357458934484 + 0.15179103772709268im 0.12627979140842618 + 0.019969536663124017im … -0.08139263305662575 + 0.04696316091952671im -0.0835713273212105 + 0.11799703208955187im; 0.06190520138757476 - 0.004621826408166002im 0.002413471373014078 - 0.06513320941953486im … -0.06665902675389847 + 0.05723408626077987im -0.010315815888509853 + 0.07813125124025867im; … ; -0.018203849976687815 + 0.02267244559714534im -0.025271778839054918 + 0.0965762455754693im … 0.04201944873562415 + 0.14731000384451387im 0.07352769561543696 + 0.04613751027532874im; -0.05476130351799857 + 0.1433391743151758im 0.07367665086579686 + 0.1434875355148593im … -0.01633996194361813 + 0.0457321300580903im -0.055877128451740976 + 0.027124993625798222im;;; 0.09315952423898517 + 0.021498627804775683im -0.008820779604708442 - 0.022077137364543174im … -0.07232291822088009 + 0.028067617469951452im -0.006196874496834535 + 0.10311279982591622im; -0.056801355478274904 - 0.029001345294302025im -0.07170457252106187 + 0.044501256182229235im … -0.0745137218121632 + 0.060600307231117305im -0.012770273005224014 + 0.018918912219879888im; … ; -0.017692099947264183 + 0.13780539551976176im 0.05839081391932235 + 0.10002614966886346im … -0.006886599185086731 + 0.027506694921828403im -0.054889007843237525 + 0.04329768295530094im; 0.07380931661888923 + 0.13801379552342102im 0.10053501447249752 + 0.02846736669874964im … -0.048015339885147945 + 0.0296788379272847im -0.04754129063384003 + 0.13148645879125612im],)]), DFTK.DftHamiltonianBlock(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749), DFTK.RealFourierOperator[DFTK.FourierMultiplication{Float64, Vector{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749), [0.083320109049959, 0.8956911722870592, 2.8328837076986058, 5.894897715284598, 10.081733195045036, 12.893786875481155, 8.082050577846019, 4.395135752385337, 1.8330423990990978, 0.3957705179873052 … 0.8332010904995898, 2.3954531351863206, 5.082526652047498, 8.894421641083122, 13.83113810229319, 9.89426294968263, 5.832407633497128, 2.895373789486075, 1.083161417649467, 0.3957705179873052]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749), ComplexF64[0.10997142862853636 + 0.0im 0.16867583607081263 + 0.0im … -0.032495727623724026 - 0.018761417091069828im -5.710372280586092e-19 - 3.2968849733693577e-19im; 0.09511091805015323 + 0.0im 0.13162182200636918 + 0.0im … -0.03876707908042239 + 0.06714655062833208im 0.02326024744825342 - 0.04028793037699923im; … ; 0.09197726483082143 + 0.0im 0.12410271910068073 + 0.0im … 0.051406644402565774 + 0.029679639983956733im 6.990521527121634e-18 + 4.035979485459552e-18im; 0.10399921515860865 + 0.0im 0.15351809108742231 + 0.0im … 0.008717893888213726 - 0.015099835149380354im 0.02615368166464116 - 0.04529950544814103im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749)), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749)), DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749), [-12.247569668723429 -11.100308396742658 … -8.289845772412779 -11.10030839674272; -11.100308396742658 -9.13005782594814 … -9.13005779589685 -11.100308356759683; … ; -8.289845772412779 -9.13005779589685 … -4.149589921643508 -6.287956198199571; -11.100308396742719 -11.100308356759685 … -6.287956198199572 -9.11184822357775;;; -11.100308396742662 -9.130057825948139 … -9.130057795896851 -11.100308356759685; -9.13005782594814 -6.903159481982475 … -9.130057827297824 -10.053883826552493; … ; -9.13005779589685 -9.130057827297824 … -5.29435366921466 -7.547399206521954; -11.100308356759683 -10.053883826552493 … -7.547399206521955 -10.053883826552598;;; -8.289845772413077 -6.307621931517053 … -8.289845781012032 -9.11184819352642; -6.307621931517055 -4.51665566581605 … -7.547399237611785 -7.5473992065221855; … ; -8.28984578101203 -7.547399237611784 … -5.768969083581513 -7.547399237611856; -9.11184819352642 -7.5473992065221855 … -7.547399237611858 -9.111848224927657;;; … ;;; -5.301031718250079 -6.307621955789261 … -2.5497035732762146 -3.8495821793880616; -6.307621955789261 -6.903159495209303 … -3.3290606985465097 -4.878419358630931; … ; -2.549703573276214 -3.32906069854651 … -1.2567984709026156 -1.814194746041224; -3.8495821793880616 -4.878419358630933 … -1.814194746041224 -2.7147673353228194;;; -8.28984577241278 -9.130057795896848 … -4.14958992164351 -6.28795619819957; -9.13005779589685 -9.13005782729782 … -5.294353669214659 -7.547399206521952; … ; -4.14958992164351 -5.29435366921466 … -1.909449239915469 -2.894612367852461; -6.287956198199571 -7.547399206521952 … -2.894612367852461 -4.4855427593722546;;; -11.10030839674272 -11.100308356759683 … -6.287956198199572 -9.111848223577748; -11.100308356759681 -10.053883826552493 … -7.547399206521955 -10.053883826552598; … ; -6.28795619819957 -7.547399206521955 … -2.894612367852461 -4.485542759372253; -9.11184822357775 -10.053883826552598 … -4.485542759372254 -6.871104500135512])], DFTK.FourierMultiplication{Float64, Vector{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749), [0.083320109049959, 0.8956911722870592, 2.8328837076986058, 5.894897715284598, 10.081733195045036, 12.893786875481155, 8.082050577846019, 4.395135752385337, 1.8330423990990978, 0.3957705179873052 … 0.8332010904995898, 2.3954531351863206, 5.082526652047498, 8.894421641083122, 13.83113810229319, 9.89426294968263, 5.832407633497128, 2.895373789486075, 1.083161417649467, 0.3957705179873052]), DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749), [-12.247569668723429 -11.100308396742658 … -8.289845772412779 -11.10030839674272; -11.100308396742658 -9.13005782594814 … -9.13005779589685 -11.100308356759683; … ; -8.289845772412779 -9.13005779589685 … -4.149589921643508 -6.287956198199571; -11.100308396742719 -11.100308356759685 … -6.287956198199572 -9.11184822357775;;; -11.100308396742662 -9.130057825948139 … -9.130057795896851 -11.100308356759685; -9.13005782594814 -6.903159481982475 … -9.130057827297824 -10.053883826552493; … ; -9.13005779589685 -9.130057827297824 … -5.29435366921466 -7.547399206521954; -11.100308356759683 -10.053883826552493 … -7.547399206521955 -10.053883826552598;;; -8.289845772413077 -6.307621931517053 … -8.289845781012032 -9.11184819352642; -6.307621931517055 -4.51665566581605 … -7.547399237611785 -7.5473992065221855; … ; -8.28984578101203 -7.547399237611784 … -5.768969083581513 -7.547399237611856; -9.11184819352642 -7.5473992065221855 … -7.547399237611858 -9.111848224927657;;; … ;;; -5.301031718250079 -6.307621955789261 … -2.5497035732762146 -3.8495821793880616; -6.307621955789261 -6.903159495209303 … -3.3290606985465097 -4.878419358630931; … ; -2.549703573276214 -3.32906069854651 … -1.2567984709026156 -1.814194746041224; -3.8495821793880616 -4.878419358630933 … -1.814194746041224 -2.7147673353228194;;; -8.28984577241278 -9.130057795896848 … -4.14958992164351 -6.28795619819957; -9.13005779589685 -9.13005782729782 … -5.294353669214659 -7.547399206521952; … ; -4.14958992164351 -5.29435366921466 … -1.909449239915469 -2.894612367852461; -6.287956198199571 -7.547399206521952 … -2.894612367852461 -4.4855427593722546;;; -11.10030839674272 -11.100308356759683 … -6.287956198199572 -9.111848223577748; -11.100308356759681 -10.053883826552493 … -7.547399206521955 -10.053883826552598; … ; -6.28795619819957 -7.547399206521955 … -2.894612367852461 -4.485542759372253; -9.11184822357775 -10.053883826552598 … -4.485542759372254 -6.871104500135512]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749), ComplexF64[0.10997142862853636 + 0.0im 0.16867583607081263 + 0.0im … -0.032495727623724026 - 0.018761417091069828im -5.710372280586092e-19 - 3.2968849733693577e-19im; 0.09511091805015323 + 0.0im 0.13162182200636918 + 0.0im … -0.03876707908042239 + 0.06714655062833208im 0.02326024744825342 - 0.04028793037699923im; … ; 0.09197726483082143 + 0.0im 0.12410271910068073 + 0.0im … 0.051406644402565774 + 0.029679639983956733im 6.990521527121634e-18 + 4.035979485459552e-18im; 0.10399921515860865 + 0.0im 0.15351809108742231 + 0.0im … 0.008717893888213726 - 0.015099835149380354im 0.02615368166464116 - 0.04529950544814103im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), nothing, @NamedTuple{ψ_reals::Array{ComplexF64, 3}}[(ψ_reals = [-0.038389566912824906 - 0.009358106341685966im -0.013426931558126584 + 0.07755059264820785im … -0.05066036250444927 + 0.08728597949464013im 0.02938115352673276 + 0.028566998095321365im; -0.07199963339743728 + 0.04927210536238083im 0.038820299765845265 + 0.08357298481672065im … 0.03786795029354089 + 0.07238242276945733im -0.013967064238696623 - 0.02576805823007091im; … ; 0.019202226421904122 + 0.030420858834364947im 0.016108488366043807 + 0.01763927252193162im … -0.013407802209161494 - 0.0011026771528806307im -0.013223081832840556 + 0.031226538402345398im; 0.01283318367332858 - 0.0010181766071046812im -0.025439695077475927 + 0.026156087374581652im … -0.05384576068567726 + 0.021430835578877976im -0.007858153409322728 + 0.049167506009445125im;;; -0.021627306387583367 - 0.024233267385195878im -0.01124008119442431 - 0.03927771623169882im … 0.03500266809624929 + 0.035496416942280846im -0.0233494808499606 - 0.03356152221627144im; 0.007543937001496401 + 0.10512008780967581im -0.01656039853577025 - 0.008139671325119825im … -0.0025049795562413213 - 0.01937905345400249im -0.10154467211308821 + 0.053363255670737866im; … ; 0.011224549369114264 + 0.010128570163624728im 0.024413619774677355 + 0.0030112165781673444im … -0.009102245365309725 - 0.06920226920251833im -0.03397689171879116 - 0.025130979704217446im; 0.007055482635065453 - 0.024084408365143098im 0.0233954180669321 - 0.03008273366275323im … -0.04525058320763896 + 0.008411226127887151im 0.013085962360144539 - 0.0003818207196914225im;;; -0.06116668318196755 - 0.04239984725247313im -0.06511280261510156 - 0.020373615309523994im … 0.03901644117613564 - 0.05325389257271278im -0.04627405972509672 - 0.07437245763380235im; 0.04548322639976016 + 0.02160973302405298im -0.0014394973505869135 - 0.0224966241919026im … -0.05759818903673272 - 0.019120060574755862im -0.028966031007646283 + 0.09300566418600069im; … ; 0.0665404339062636 - 0.04046602484355486im 0.019438438727293533 - 0.05924910481008398im … -0.04534162863806552 - 0.03753668372646374im 0.01704215944553324 + 0.007421331809720988im; 0.008072542680495579 - 0.12334271021304494im -0.04782943200138351 - 0.07156869067870786im … 0.013459275175428536 + 0.01532457807058226im 0.06790689827150122 - 0.06993551040679306im;;; … ;;; -0.05909674277566742 + 0.06439713925293089im 0.04813542072238047 + 0.09495193422615672im … -0.009789834520447436 + 0.02706740160762432im -0.04427742205564315 - 0.006966726502242794im; 0.0333672510267146 + 0.07739561747434999im 0.07622783270074372 - 0.007347789510295952im … -0.05924392146064443 + 0.03206308924067047im -0.05230915030380817 + 0.05967202152444078im; … ; 0.11418872937715147 + 0.03420364238127009im 0.001324255264271372 - 0.005448548789592472im … -0.06423315271622726 + 0.19801651716065355im 0.0913146822743097 + 0.19588334567402343im; 0.00627926003664012 - 0.029043104989386552im -0.03450279537062011 + 0.06391047009293957im … 0.04000332666048278 + 0.1568123538772097im 0.10099819127797802 + 0.041295727525285875im;;; 0.05546357458934484 + 0.15179103772709268im 0.12627979140842618 + 0.019969536663124017im … -0.08139263305662575 + 0.04696316091952671im -0.0835713273212105 + 0.11799703208955187im; 0.06190520138757476 - 0.004621826408166002im 0.002413471373014078 - 0.06513320941953486im … -0.06665902675389847 + 0.05723408626077987im -0.010315815888509853 + 0.07813125124025867im; … ; -0.018203849976687815 + 0.02267244559714534im -0.025271778839054918 + 0.0965762455754693im … 0.04201944873562415 + 0.14731000384451387im 0.07352769561543696 + 0.04613751027532874im; -0.05476130351799857 + 0.1433391743151758im 0.07367665086579686 + 0.1434875355148593im … -0.01633996194361813 + 0.0457321300580903im -0.055877128451740976 + 0.027124993625798222im;;; 0.09315952423898517 + 0.021498627804775683im -0.008820779604708442 - 0.022077137364543174im … -0.07232291822088009 + 0.028067617469951452im -0.006196874496834535 + 0.10311279982591622im; -0.056801355478274904 - 0.029001345294302025im -0.07170457252106187 + 0.044501256182229235im … -0.0745137218121632 + 0.060600307231117305im -0.012770273005224014 + 0.018918912219879888im; … ; -0.017692099947264183 + 0.13780539551976176im 0.05839081391932235 + 0.10002614966886346im … -0.006886599185086731 + 0.027506694921828403im -0.054889007843237525 + 0.04329768295530094im; 0.07380931661888923 + 0.13801379552342102im 0.10053501447249752 + 0.02846736669874964im … -0.048015339885147945 + 0.0296788379272847im -0.04754129063384003 + 0.13148645879125612im],)]), DFTK.DftHamiltonianBlock(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740), DFTK.RealFourierOperator[DFTK.FourierMultiplication{Float64, Vector{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740), [0.16664021809991797, 0.22913029988738726, 1.4164418538493029, 3.728574879985665, 7.165529378296473, 11.727305348781728, 11.164894612694503, 6.728098805784188, 3.4161244710483185, 1.2289716084868951 … 0.41660054524979495, 1.228971608486895, 3.1661641438984414, 6.2281781514844345, 10.415013631244872, 13.22706731168099, 8.415331014045858, 4.7284161885851725, 2.166322835298934, 0.7290509541871413]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740), ComplexF64[0.1083460922901765 + 0.0im 0.16451669692939747 + 0.0im … -0.0 + 1.0213144005610526e-18im 0.0 - 0.03679672923035902im; 0.10714287388793554 + 0.0im 0.16145393303017874 + 0.0im … -0.054392079538503724 - 0.0im 0.018130693179501244 + 0.0im; … ; 0.07579045242767471 + 0.0im 0.08711041809792075 + 0.0im … -0.0 + 0.06906475263474503im 0.0 - 0.023021584211581677im; 0.09798590385967747 + 0.0im 0.13861415332258223 + 0.0im … 0.04837457477358332 + 0.0im 0.01612485825786111 + 0.0im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740)), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740)), DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740), [-12.247569668723429 -11.100308396742658 … -8.289845772412779 -11.10030839674272; -11.100308396742658 -9.13005782594814 … -9.13005779589685 -11.100308356759683; … ; -8.289845772412779 -9.13005779589685 … -4.149589921643508 -6.287956198199571; -11.100308396742719 -11.100308356759685 … -6.287956198199572 -9.11184822357775;;; -11.100308396742662 -9.130057825948139 … -9.130057795896851 -11.100308356759685; -9.13005782594814 -6.903159481982475 … -9.130057827297824 -10.053883826552493; … ; -9.13005779589685 -9.130057827297824 … -5.29435366921466 -7.547399206521954; -11.100308356759683 -10.053883826552493 … -7.547399206521955 -10.053883826552598;;; -8.289845772413077 -6.307621931517053 … -8.289845781012032 -9.11184819352642; -6.307621931517055 -4.51665566581605 … -7.547399237611785 -7.5473992065221855; … ; -8.28984578101203 -7.547399237611784 … -5.768969083581513 -7.547399237611856; -9.11184819352642 -7.5473992065221855 … -7.547399237611858 -9.111848224927657;;; … ;;; -5.301031718250079 -6.307621955789261 … -2.5497035732762146 -3.8495821793880616; -6.307621955789261 -6.903159495209303 … -3.3290606985465097 -4.878419358630931; … ; -2.549703573276214 -3.32906069854651 … -1.2567984709026156 -1.814194746041224; -3.8495821793880616 -4.878419358630933 … -1.814194746041224 -2.7147673353228194;;; -8.28984577241278 -9.130057795896848 … -4.14958992164351 -6.28795619819957; -9.13005779589685 -9.13005782729782 … -5.294353669214659 -7.547399206521952; … ; -4.14958992164351 -5.29435366921466 … -1.909449239915469 -2.894612367852461; -6.287956198199571 -7.547399206521952 … -2.894612367852461 -4.4855427593722546;;; -11.10030839674272 -11.100308356759683 … -6.287956198199572 -9.111848223577748; -11.100308356759681 -10.053883826552493 … -7.547399206521955 -10.053883826552598; … ; -6.28795619819957 -7.547399206521955 … -2.894612367852461 -4.485542759372253; -9.11184822357775 -10.053883826552598 … -4.485542759372254 -6.871104500135512])], DFTK.FourierMultiplication{Float64, Vector{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740), [0.16664021809991797, 0.22913029988738726, 1.4164418538493029, 3.728574879985665, 7.165529378296473, 11.727305348781728, 11.164894612694503, 6.728098805784188, 3.4161244710483185, 1.2289716084868951 … 0.41660054524979495, 1.228971608486895, 3.1661641438984414, 6.2281781514844345, 10.415013631244872, 13.22706731168099, 8.415331014045858, 4.7284161885851725, 2.166322835298934, 0.7290509541871413]), DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740), [-12.247569668723429 -11.100308396742658 … -8.289845772412779 -11.10030839674272; -11.100308396742658 -9.13005782594814 … -9.13005779589685 -11.100308356759683; … ; -8.289845772412779 -9.13005779589685 … -4.149589921643508 -6.287956198199571; -11.100308396742719 -11.100308356759685 … -6.287956198199572 -9.11184822357775;;; -11.100308396742662 -9.130057825948139 … -9.130057795896851 -11.100308356759685; -9.13005782594814 -6.903159481982475 … -9.130057827297824 -10.053883826552493; … ; -9.13005779589685 -9.130057827297824 … -5.29435366921466 -7.547399206521954; -11.100308356759683 -10.053883826552493 … -7.547399206521955 -10.053883826552598;;; -8.289845772413077 -6.307621931517053 … -8.289845781012032 -9.11184819352642; -6.307621931517055 -4.51665566581605 … -7.547399237611785 -7.5473992065221855; … ; -8.28984578101203 -7.547399237611784 … -5.768969083581513 -7.547399237611856; -9.11184819352642 -7.5473992065221855 … -7.547399237611858 -9.111848224927657;;; … ;;; -5.301031718250079 -6.307621955789261 … -2.5497035732762146 -3.8495821793880616; -6.307621955789261 -6.903159495209303 … -3.3290606985465097 -4.878419358630931; … ; -2.549703573276214 -3.32906069854651 … -1.2567984709026156 -1.814194746041224; -3.8495821793880616 -4.878419358630933 … -1.814194746041224 -2.7147673353228194;;; -8.28984577241278 -9.130057795896848 … -4.14958992164351 -6.28795619819957; -9.13005779589685 -9.13005782729782 … -5.294353669214659 -7.547399206521952; … ; -4.14958992164351 -5.29435366921466 … -1.909449239915469 -2.894612367852461; -6.287956198199571 -7.547399206521952 … -2.894612367852461 -4.4855427593722546;;; -11.10030839674272 -11.100308356759683 … -6.287956198199572 -9.111848223577748; -11.100308356759681 -10.053883826552493 … -7.547399206521955 -10.053883826552598; … ; -6.28795619819957 -7.547399206521955 … -2.894612367852461 -4.485542759372253; -9.11184822357775 -10.053883826552598 … -4.485542759372254 -6.871104500135512]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740), ComplexF64[0.1083460922901765 + 0.0im 0.16451669692939747 + 0.0im … -0.0 + 1.0213144005610526e-18im 0.0 - 0.03679672923035902im; 0.10714287388793554 + 0.0im 0.16145393303017874 + 0.0im … -0.054392079538503724 - 0.0im 0.018130693179501244 + 0.0im; … ; 0.07579045242767471 + 0.0im 0.08711041809792075 + 0.0im … -0.0 + 0.06906475263474503im 0.0 - 0.023021584211581677im; 0.09798590385967747 + 0.0im 0.13861415332258223 + 0.0im … 0.04837457477358332 + 0.0im 0.01612485825786111 + 0.0im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), nothing, @NamedTuple{ψ_reals::Array{ComplexF64, 3}}[(ψ_reals = [-0.038389566912824906 - 0.009358106341685966im -0.013426931558126584 + 0.07755059264820785im … -0.05066036250444927 + 0.08728597949464013im 0.02938115352673276 + 0.028566998095321365im; -0.07199963339743728 + 0.04927210536238083im 0.038820299765845265 + 0.08357298481672065im … 0.03786795029354089 + 0.07238242276945733im -0.013967064238696623 - 0.02576805823007091im; … ; 0.019202226421904122 + 0.030420858834364947im 0.016108488366043807 + 0.01763927252193162im … -0.013407802209161494 - 0.0011026771528806307im -0.013223081832840556 + 0.031226538402345398im; 0.01283318367332858 - 0.0010181766071046812im -0.025439695077475927 + 0.026156087374581652im … -0.05384576068567726 + 0.021430835578877976im -0.007858153409322728 + 0.049167506009445125im;;; -0.021627306387583367 - 0.024233267385195878im -0.01124008119442431 - 0.03927771623169882im … 0.03500266809624929 + 0.035496416942280846im -0.0233494808499606 - 0.03356152221627144im; 0.007543937001496401 + 0.10512008780967581im -0.01656039853577025 - 0.008139671325119825im … -0.0025049795562413213 - 0.01937905345400249im -0.10154467211308821 + 0.053363255670737866im; … ; 0.011224549369114264 + 0.010128570163624728im 0.024413619774677355 + 0.0030112165781673444im … -0.009102245365309725 - 0.06920226920251833im -0.03397689171879116 - 0.025130979704217446im; 0.007055482635065453 - 0.024084408365143098im 0.0233954180669321 - 0.03008273366275323im … -0.04525058320763896 + 0.008411226127887151im 0.013085962360144539 - 0.0003818207196914225im;;; 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… ; 0.11418872937715147 + 0.03420364238127009im 0.001324255264271372 - 0.005448548789592472im … -0.06423315271622726 + 0.19801651716065355im 0.0913146822743097 + 0.19588334567402343im; 0.00627926003664012 - 0.029043104989386552im -0.03450279537062011 + 0.06391047009293957im … 0.04000332666048278 + 0.1568123538772097im 0.10099819127797802 + 0.041295727525285875im;;; 0.05546357458934484 + 0.15179103772709268im 0.12627979140842618 + 0.019969536663124017im … -0.08139263305662575 + 0.04696316091952671im -0.0835713273212105 + 0.11799703208955187im; 0.06190520138757476 - 0.004621826408166002im 0.002413471373014078 - 0.06513320941953486im … -0.06665902675389847 + 0.05723408626077987im -0.010315815888509853 + 0.07813125124025867im; … ; -0.018203849976687815 + 0.02267244559714534im -0.025271778839054918 + 0.0965762455754693im … 0.04201944873562415 + 0.14731000384451387im 0.07352769561543696 + 0.04613751027532874im; -0.05476130351799857 + 0.1433391743151758im 0.07367665086579686 + 0.1434875355148593im … -0.01633996194361813 + 0.0457321300580903im -0.055877128451740976 + 0.027124993625798222im;;; 0.09315952423898517 + 0.021498627804775683im -0.008820779604708442 - 0.022077137364543174im … -0.07232291822088009 + 0.028067617469951452im -0.006196874496834535 + 0.10311279982591622im; -0.056801355478274904 - 0.029001345294302025im -0.07170457252106187 + 0.044501256182229235im … -0.0745137218121632 + 0.060600307231117305im -0.012770273005224014 + 0.018918912219879888im; … ; -0.017692099947264183 + 0.13780539551976176im 0.05839081391932235 + 0.10002614966886346im … -0.006886599185086731 + 0.027506694921828403im -0.054889007843237525 + 0.04329768295530094im; 0.07380931661888923 + 0.13801379552342102im 0.10053501447249752 + 0.02846736669874964im … -0.048015339885147945 + 0.0296788379272847im -0.04754129063384003 + 0.13148645879125612im],)])]), basis = PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), energies = Energies(total = -7.910594396488506), converged = true, ρ = [7.589784542528618e-5 0.0011262712728447332 … 0.006697037550111786 0.0011262712728447501; 0.0011262712728447332 0.005274334457398411 … 0.005274334457398458 0.0011262712728447382; … ; 0.006697037550111793 0.005274334457398463 … 0.023244754191075304 0.01225898682527558; 0.0011262712728447536 0.0011262712728447501 … 0.012258986825275583 0.0037700086299196933;;; 0.0011262712728447462 0.005274334457398423 … 0.005274334457398467 0.0011262712728447458; 0.0052743344573984215 0.014620065304762852 … 0.005274334457398458 0.002588080874869425; … ; 0.00527433445739847 0.005274334457398461 … 0.01810768664617651 0.008922003044780838; 0.0011262712728447467 0.002588080874869438 … 0.008922003044780845 0.0025880808748694607;;; 0.006697037550111757 0.0164121091016415 … 0.006697037550111781 0.003770008629919669; 0.0164121091016415 0.03127783931597112 … 0.008922003044780805 0.008922003044780781; … ; 0.006697037550111786 0.008922003044780807 … 0.016476756359487303 0.008922003044780833; 0.003770008629919669 0.008922003044780793 … 0.00892200304478084 0.003770008629919688;;; … ;;; 0.019853839853436875 0.016412109101641516 … 0.03715667363566616 0.027190800686601353; 0.016412109101641516 0.01462006530476287 … 0.032301272126461035 0.022322100931748693; … ; 0.03715667363566616 0.032301272126461035 … 0.046296980701400814 0.0426365827314123; 0.027190800686601353 0.02232210093174871 … 0.0426365827314123 0.0347722291419966;;; 0.006697037550111762 0.005274334457398428 … 0.023244754191075263 0.012258986825275542; 0.005274334457398428 0.005274334457398415 … 0.01810768664617646 0.008922003044780788; … ; 0.023244754191075273 0.018107686646176464 … 0.0403711103355509 0.03149160381138837; 0.012258986825275545 0.008922003044780804 … 0.03149160381138837 0.02004716343276053;;; 0.001126271272844747 0.001126271272844732 … 0.012258986825275564 0.003770008629919672; 0.0011262712728447298 0.0025880808748694065 … 0.008922003044780816 0.002588080874869427; … ; 0.012258986825275568 0.008922003044780821 … 0.03149160381138839 0.020047163432760542; 0.0037700086299196746 0.002588080874869441 … 0.020047163432760546 0.008952603496798802;;;;], eigenvalues = [[-0.1783683565396322, 0.2624919449911079, 0.26249194499110845, 0.26249194499110895, 0.3546921481675127, 0.35469214816751327, 0.35469214816914774], [-0.12755037617948542, 0.06475320594652925, 0.2254516651738254, 0.22545166517382556, 0.32197764961114483, 0.38922276908463554, 0.3892227690846366], [-0.10818729216537722, 0.07755003473408337, 0.17278328011438487, 0.17278328011438523, 0.2843518536195966, 0.330547648432853, 0.5267232426387933], [-0.05777325374464437, 0.012724782205226517, 0.09766073750097734, 0.18417825332939972, 0.31522841795967826, 0.4720312182490966, 0.49791351758779234]], occupation = [[2.0, 2.0, 2.0, 2.0, 0.0, 0.0, 0.0], [2.0, 2.0, 2.0, 2.0, 0.0, 0.0, 0.0], [2.0, 2.0, 2.0, 2.0, 0.0, 0.0, 0.0], [2.0, 2.0, 2.0, 2.0, 0.0, 0.0, 0.0]], εF = 0.27342189930535277, n_iter = 10, ψ = Matrix{ComplexF64}[[-0.9216805928848548 - 0.22849195155751068im -2.9208978483523584e-13 - 2.62531829037237e-13im … -1.2482505929606018e-11 + 4.252179886824633e-12im -3.9217202387948805e-7 + 1.19634182126723e-7im; 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